Interpolate the 4th element in spline calc. #7
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| name: libcootapi CI Homebrew macOS | |
| on: | |
| push: | |
| jobs: | |
| build-libcootapi-macos-using-homebrew-deps: | |
| runs-on: macos-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| # Home on macOS is /Users/runner | |
| - name: where are we? | |
| run: | | |
| pwd | |
| cd | |
| pwd | |
| - name: cache macos libcootapi build homebrew | |
| id: cache-macos-libcootapi-homebrew | |
| uses: actions/cache@v4 | |
| with: | |
| path: /usr/local | |
| key: macos-libcootapi-homebrew-build-homebrew-cache | |
| - name: download the monomer library | |
| run: wget -nv https://github.com/MonomerLibrary/monomers/archive/refs/tags/ccp4-8.0.016.tar.gz | |
| # note that the data directory exists in the coot repo (which is where we are) | |
| - name: untar the monomer library | |
| run: pwd && cd data && tar xf ../ccp4-8.0.016.tar.gz && ln -s monomers-ccp4-8.0.016 monomers | |
| - name: Cache test data tar | |
| id: macos-libcootapi-test-data-cache | |
| uses: actions/cache@v4 | |
| with: | |
| path: test-molecule-container-test-data.tar.gz | |
| key: macos-libcootapi-test-data-cache | |
| - name: download test data | |
| run: wget -N -nv https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/data/test-molecule-container-test-data.tar.gz | |
| - name: untar test data | |
| run: mkdir test-data && cd test-data && tar xvf ../test-molecule-container-test-data.tar.gz | |
| - name: Setup homebrew | |
| id: setup-homebrew | |
| uses: Homebrew/actions/setup-homebrew@master | |
| - name: turn on brew analytics | |
| run: brew analytics on | |
| - name: pre-update clean for homebrew | |
| run: | | |
| rm '/usr/local/bin/2to3' | |
| rm '/usr/local/bin/2to3-3.11' | |
| rm '/usr/local/bin/2to3-3.12' | |
| rm '/usr/local/bin/idle3' | |
| rm '/usr/local/bin/idle3.11' | |
| rm '/usr/local/bin/idle3.12' | |
| rm '/usr/local/bin/pydoc3' | |
| rm '/usr/local/bin/pydoc3.11' | |
| rm '/usr/local/bin/pydoc3.12' | |
| rm '/usr/local/bin/python3' | |
| rm '/usr/local/bin/python3.11' | |
| rm '/usr/local/bin/python3.12' | |
| rm '/usr/local/bin/python3-config' | |
| rm '/usr/local/bin/python3.12-config' | |
| rm '/usr/local/bin/python3.11-config' | |
| - name: brew update | |
| run: | | |
| brew uninstall kotlin | |
| brew uninstall xcbeautify | |
| brew update | |
| brew upgrade | |
| # gfortran is needed for numpy. | |
| # numpy is needed for rdkit | |
| - name: Install Homebrew dependencies | |
| run: > | |
| brew install boost boost-python3 brewsci/bio/clipper4coot | |
| brewsci/bio/ssm brewsci/bio/gemmi dwarfutils gsl rdkit glm gfortran | |
| - name: tell me about rdkit installation | |
| run: | | |
| ls /usr/local/opt/rdkit | |
| ls /usr/local/opt/rdkit/share/RDKit | |
| - name: test python3 | |
| run: which python3 && python3 --version | |
| # homebrew pip refuses to do this: | |
| # - name: install nanobind | |
| # run: python3 -m pip install nanobind | |
| # | |
| # so try using pip3 to a user-install of nanobind | |
| - name: homebrew python-requests | |
| run: brew install python-requests | |
| - name: download a Python | |
| run: wget -nv http://www.python.org/ftp/python/3.10.13/Python-3.10.13.tgz | |
| - name: untar the Python | |
| run: tar xf Python-3.10.13.tgz | |
| - name: configure, compile and install the Python | |
| run: > | |
| cd Python-3.10.13 && | |
| ./configure --prefix=$HOME/install && | |
| make -j 4 && | |
| make install | |
| - name: set the path | |
| run: echo /Users/runner/install/bin >> $GITHUB_PATH | |
| - name: install nanobind | |
| run: pip3 install nanobind | |
| - name: find nanobind in $HOME/install | |
| run: find $HOME/install -name nanobind | |
| - name: create-build-directory-for-libcootapi | |
| run: mkdir build-libcootapi | |
| - name: patch out CCP4-package in CMakeLists.txt | |
| run: sed -i.backup -e 's/find_package.CCP4/#&/' CMakeLists.txt | |
| - name: run cmake | |
| run: > | |
| cd build-libcootapi && | |
| cmake -DCMAKE_INSTALL_PREFIX=/Users/runner/install/chapi-Darwin-macos-gtk4 | |
| -DCMAKE_PREFIX_PATH=/usr/local | |
| -DENHANCED_LIGAND_TOOLS=TRUE | |
| -DGEMMI_DIR=/usr/local/lib/cmake/gemmi | |
| -DRDKit_DIR=/usr/local/lib/cmake/rdkit | |
| -DSSM_INCLUDE_DIR=/usr/local/include | |
| -DSSM_LIBRARY=/usr/local/lib/libssm.dylib | |
| -DCLIPPER-CORE_LIBRARY=/usr/local/Cellar/clipper4coot/2.1.20180802_2/lib/libclipper-core.dylib | |
| -DCLIPPER-MMDB_LIBRARY=/usr/local/Cellar/clipper4coot/2.1.20180802_2/lib/libclipper-mmdb.dylib | |
| -DCLIPPER-CCP4_LIBRARY=/usr/local/Cellar/clipper4coot/2.1.20180802_2/lib/libclipper-ccp4.dylib | |
| -DCLIPPER-CONTRIB_LIBRARY=/usr/local/Cellar/clipper4coot/2.1.20180802_2/lib/libclipper-contrib.dylib | |
| -DCLIPPER-MINIMOL_LIBRARY=/usr/local/Cellar/clipper4coot/2.1.20180802_2/lib/libclipper-minimol.dylib | |
| -DCLIPPER-CIF_LIBRARY=/usr/local/Cellar/clipper4coot/2.1.20180802_2/lib/libclipper-cif.dylib | |
| -DCLIPPER-CORE_INCLUDE_DIR=/usr/local/Cellar/clipper4coot/2.1.20180802_2/include | |
| -DCLIPPER-MMDB_INCLUDE_DIR=/usr/local/Cellar/clipper4coot/2.1.20180802_2/include | |
| -DCLIPPER-CCP4_INCLUDE_DIR=/usr/local/Cellar/clipper4coot/2.1.20180802_2/include | |
| -DMMDB2_LIBRARY=/usr/local/lib/libmmdb2.dylib | |
| -DMMDB2_INCLUDE_DIR=/usr/local/include | |
| -DFFTW2_INCLUDE_DIRS=/usr/local/Cellar/clipper4coot/2.1.20180802_2/fftw2/include | |
| -DFFTW2_LIBRARY=/usr/local/Cellar/clipper4coot/2.1.20180802_2/fftw2/lib/libfftw.dylib | |
| -DRFFTW2_LIBRARY=/usr/local/Cellar/clipper4coot/2.1.20180802_2/fftw2/lib/librfftw.dylib | |
| -Dnanobind_DIR=/Users/runner/install/lib/python3.10/site-packages/nanobind/cmake .. | |
| - name: Upload CMakeCache.txt | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: cmake-macos-homebrew-build-cache-package | |
| path: /Users/runner/work/coot/coot/build-libcootapi | |
| retention-days: 3 | |
| - name: make | |
| run: cd build-libcootapi && make -j 4 VERBOSE=1 | |
| - name: make install | |
| run: cd build-libcootapi && make install | |
| - name: run the test-molecules-container test | |
| # this needs the monomer library | |
| env: | |
| MOORHEN_TEST_DATA_DIR: ../test-data | |
| COOT_REFMAC_LIB_DIR: /Users/runner/work/coot/coot # "data/monomers" is added before "a/ATP.cif" (say) | |
| # run: cd build-libcootapi && ./test-molecules-container | egrep "^FAIL|^PASS|^UN|^LIGHTS|^, " | |
| run: cd build-libcootapi && ./test-molecules-container |